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Abstract:

This third, completely revised edition expands on DFT and offers unique practice in applying it with molecular mechanics calculations. The interactive tutorial uses the latest software, which is enclosed on CD, allowing readers to carry out their own initial experiments.Read more...

Reviews

Editorial reviews

Publisher Synopsis

"The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to anyone working in or entering the field." (Current Engineering Practice, 2010) "This is the third edition of this book, enlarged and expanded with a CD included and it basically tells you all you need to know about molecular modeling of inorganic compounds." (Chemistry World, May 2010) Reviews of the previous editions: "The book will be a great help for graduate students in the area, and provide food for thought for the experts." Sarah L. Price, Univ. College, London "The book brings molecular modeling to the inorganic bench chemist." E. Hoyer, Leipzig "... the authors make a compelling justification for the success of molecular mechanics and it is encouraging to see just what can be achieved." Robert J. Deeth, University of Warwick "A particular service to the reader is the inclusion of a tutorial as third part of the book and a CD, [...] which allows the reader own first experiments with forcefield calculations in organometal and complex chemistry." Ralph Puchta, University of Erlangen-Nurnberg "The authors take special care to highlight possible pitfalls and offer advice on how to avoid them." Zeitschrift fur Kristallographie, Oldenbourg VerlagRead more...